Gaussian 09 GINC-KIMIK2068 CBGUSER 000264842 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 208.17389999999995 0 1 AuxInfo=1/0/N:14,7,16,17,5,6,13,15,3,4,8,11,10,9,12,2,1/E:(5,6)(9,10)/CRV:3.3,4.3,7.3,8.3,12.3,13.3,14.3,15.3/rA:37NNCCCCCCC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s5s6;s1;s8;s9;s2s9;s2s10;s10;s11;s12;s13;s15s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6600.inp" -scrdir="/scratch/" chk=000264842.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264842 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 13 13 14 14 14 15 15 16 16 17 3 4 8 11 12 30 5 18 19 6 20 21 7 22 23 7 24 25 26 27 9 28 29 10 11 12 13 14 15 16 31 32 33 34 17 35 17 36 37 1.5 1.5025 1.5052 1.4186 1.407 0.9994 1.5375 1.1139 1.1101 1.538 1.1111 1.1114 1.5335 1.1088 1.1044 1.5337 1.1044 1.1087 1.106 1.1053 1.4897 1.1181 1.1143 1.4461 1.3896 1.4351 1.4057 1.4789 1.4077 1.386 1.0914 1.1014 1.1007 1.0996 1.3856 1.0833 1.418 1.0874 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 3 3 4 11 11 12 1 1 1 5 5 18 1 1 1 6 6 20 3 3 3 7 7 22 4 4 4 7 7 24 5 5 5 6 6 26 1 1 1 9 9 28 8 8 10 9 9 12 2 2 9 2 2 10 10 10 16 11 11 11 32 32 33 12 12 17 13 13 17 15 15 16 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 4 8 8 12 30 30 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 7 24 25 24 25 25 6 26 27 26 27 27 9 28 29 28 29 29 10 11 11 12 13 13 9 14 14 10 15 15 16 31 31 32 33 34 33 34 34 17 35 35 17 36 36 16 37 37 110.9976 111.286 109.3735 108.4306 125.6104 125.9548 109.9763 107.4543 112.743 109.371 110.107 107.0694 109.8219 112.8536 107.774 109.787 109.362 107.1416 111.2436 109.1468 109.6512 109.6121 110.615 106.4456 111.0538 109.7124 109.2421 110.6252 109.5384 106.5568 109.7884 110.1806 110.209 110.199 110.1903 106.2205 112.0267 106.6859 112.678 108.2552 110.1758 106.721 125.5756 126.887 107.4975 107.3445 133.4612 119.1914 109.2303 120.2293 130.5384 107.4955 130.4646 122.0396 118.6525 119.1783 122.1647 111.1798 111.635 112.2369 106.9737 106.8092 107.7204 117.0349 121.1417 121.8234 121.4009 119.9742 118.6248 121.6772 119.7363 118.5864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 4 4 4 8 8 8 3 3 3 8 8 8 3 3 3 4 4 4 12 12 30 30 11 11 30 30 1 1 1 18 18 18 19 19 19 1 1 1 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 1 1 28 28 29 29 8 8 11 11 8 8 10 10 9 9 13 13 9 9 12 12 2 2 2 9 9 9 2 2 10 10 10 10 31 31 12 12 35 35 13 13 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 11 11 11 11 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 5 18 19 5 18 19 6 20 21 6 20 21 9 28 29 9 28 29 9 14 9 14 10 15 10 15 7 22 23 7 22 23 7 22 23 7 24 25 7 24 25 7 24 25 6 26 27 6 26 27 6 26 27 5 26 27 5 26 27 5 26 27 10 11 10 11 10 11 12 13 12 13 2 14 2 14 2 15 2 15 16 31 16 31 32 33 34 32 33 34 17 35 17 35 17 36 17 36 16 37 16 37 15 37 15 37 -59.5035 -178.4665 63.7947 178.4322 59.4692 -58.2696 59.7832 -63.0651 178.8369 -177.0453 60.1064 -57.9915 -58.1229 -176.4195 66.7869 178.8767 60.5801 -56.2135 0.1549 179.7027 -179.1327 0.4152 0.1018 179.8927 179.3863 -0.8228 57.1699 -63.9066 179.8492 174.9513 53.8748 -62.3693 -67.6584 171.2651 55.0209 -57.6768 179.7165 63.2494 66.9634 -55.6433 -172.1104 -175.7507 61.6426 -54.8245 -55.0197 66.5269 -176.5739 65.7837 -172.6697 -55.7704 -177.1423 -55.5957 61.3036 55.2771 -66.2585 176.8425 177.3544 55.8188 -61.0803 -65.4744 172.99 56.0909 -49.1379 133.4501 68.2231 -109.189 -175.4196 7.1683 -177.4262 3.2135 0.4037 -178.9566 177.4477 -2.0382 -0.3455 -179.8315 -0.3091 179.8785 179.159 -0.6533 179.9503 0.7124 0.6498 -178.5882 170.4421 -70.185 50.8733 -10.1196 109.2533 -129.6884 -179.5543 0.4124 0.2105 -179.8228 -0.2414 179.9244 178.9726 -0.8615 0.2182 -179.9194 -179.7483 0.1141 -0.2084 179.9277 179.6279 -0.236 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 222 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51138 LenC2= 9363 LenP2D= 30757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.87D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00487 0.00535 0.00626 0.00697 0.00800 0.00951 0.01363 0.01417 0.01516 0.01597 0.01692 0.01727 0.01770 0.01989 0.02039 0.02077 0.02131 0.02139 0.02148 0.02179 0.02832 0.03144 0.03926 0.04255 0.04415 0.04813 0.04869 0.04994 0.05395 0.05826 0.05949 0.06423 0.06600 0.07232 0.07412 0.07893 0.07959 0.08011 0.08424 0.08806 0.08879 0.09150 0.10118 0.11960 0.12328 0.13487 0.14730 0.15432 0.15924 0.15980 0.15999 0.16000 0.16000 0.16016 0.16081 0.16128 0.18303 0.20927 0.21935 0.22524 0.22609 0.23807 0.24577 0.24872 0.24947 0.25055 0.26037 0.27495 0.28255 0.28413 0.29191 0.30555 0.31852 0.31891 0.32190 0.32225 0.32440 0.32530 0.32614 0.32732 0.32746 0.33054 0.33110 0.33199 0.33236 0.33534 0.33664 0.33828 0.34267 0.34709 0.34983 0.35139 0.35391 0.35614 0.35910 0.37098 0.41200 0.41709 0.41972 0.42791 0.44490 0.46148 0.46871 0.47936 0.49430 RFO step: Lambda=-7.43230697D-07. 1 2 3 0.00209206 0.00000264 0.00000000 0.00000236 0.00000092 0.00000092 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.80341 2.80320 2.81478 2.66456 2.64584 1.92310 2.91395 2.08723 2.12639 2.91424 2.12570 2.09197 2.92163 2.09225 2.09224 2.92138 2.09248 2.09263 2.09808 2.09123 2.84968 2.09676 2.12048 2.75060 2.64665 2.71938 2.68294 2.84101 2.66738 2.66364 2.06784 2.08245 2.09344 2.09251 2.66673 2.07135 2.69519 2.07122 2.07120 1.94852 1.96581 1.94698 1.91701 2.17470 2.19147 1.93804 1.88723 1.93305 1.92638 1.90498 1.87311 1.93695 1.94107 1.89129 1.90048 1.92265 1.87032 1.93381 1.89542 1.90952 1.91322 1.93198 1.87871 1.93220 1.91088 1.89680 1.93180 1.91105 1.88003 1.92130 1.90737 1.93148 1.90640 1.92900 1.86729 1.97979 1.85762 1.94121 1.91234 1.91303 1.85479 2.19759 2.21529 1.86881 1.87613 2.33027 2.07677 1.89721 2.09558 2.29027 1.86559 2.27985 2.13775 2.07419 2.08733 2.12145 1.92918 1.95434 1.94851 1.87490 1.87761 1.87574 2.04835 2.12568 2.10915 2.11522 2.08941 2.07854 2.11400 2.08413 2.08504 -1.02677 3.14057 1.09277 3.05004 0.93420 -1.11360 1.02963 -1.08893 -3.14037 -3.03694 1.12769 -0.92375 -1.10285 3.07616 1.06316 2.97314 0.86897 -1.14403 0.00493 3.13214 -3.13810 -0.01089 -0.00077 -3.14030 -3.14091 0.00274 0.98041 -1.12186 3.11524 3.07310 0.97084 -1.07525 -1.15549 3.02542 0.97934 -0.98586 -3.12033 1.11362 1.15635 -0.97812 -3.02735 -3.08048 1.06824 -0.98100 -0.93830 1.15543 -3.07581 1.15335 -3.03610 -0.98416 -3.05999 -0.96625 1.08569 0.94074 -1.15358 3.07971 3.06294 0.96862 -1.08127 -1.15022 3.03864 0.98875 -0.92806 2.27983 1.14489 -1.93041 -3.10932 0.09857 -3.07970 0.06831 0.00646 -3.12871 3.07848 -0.04657 -0.00696 -3.13200 -0.00350 3.13624 3.13277 -0.01067 -3.13447 0.02850 0.01413 -3.10609 2.99648 -1.19697 0.90718 -0.16322 1.92651 -2.25252 3.14022 -0.00166 0.00096 -3.14092 -0.00850 3.13980 3.11128 -0.02361 0.00506 -3.14047 -3.13625 0.00141 -0.00132 -3.13898 3.13360 -0.00406 -0.00003 0.00005 0.00006 0.00007 -0.00001 0.00005 0.00001 0.00000 -0.00010 -0.00001 -0.00005 0.00002 -0.00002 0.00001 0.00004 -0.00001 0.00002 0.00002 0.00003 0.00002 -0.00006 0.00004 -0.00002 0.00000 -0.00006 -0.00002 0.00004 -0.00007 0.00005 0.00001 0.00004 0.00003 0.00004 0.00002 -0.00002 0.00004 0.00011 0.00001 0.00002 0.00001 0.00003 -0.00005 -0.00003 0.00003 0.00000 -0.00003 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00003 -0.00002 0.00000 0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00007 0.00002 -0.00002 -0.00008 -0.00001 0.00001 -0.00007 0.00005 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00003 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00006 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 -0.00003 0.00004 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00004 0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00000 -0.00003 0.00001 -0.00001 -0.00004 0.00001 -0.00001 -0.00009 -0.00004 -0.00006 -0.00002 0.00003 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-0.00048 -0.00018 -0.00211 -0.00150 -0.00215 -0.00154 -0.00254 -0.00193 -0.00049 -0.00046 -0.00100 -0.00097 0.00100 -0.00011 0.00154 0.00043 0.00008 0.00001 0.00005 -0.00001 -0.00016 -0.00053 -0.00013 -0.00050 0.00352 0.00346 0.00375 0.00474 0.00468 0.00497 -0.00001 0.00002 0.00007 0.00011 0.00022 0.00015 0.00060 0.00054 0.00001 -0.00017 -0.00002 -0.00021 -0.00016 0.00002 -0.00010 0.00009 -0.00031 -0.00019 -0.00031 0.00027 0.00018 -0.00010 0.00002 0.00015 -0.00043 0.00003 -0.00031 0.00019 -0.00010 0.00005 0.00004 -0.00012 0.00004 0.00003 0.00000 0.00007 -0.00010 0.00032 -0.00016 -0.00003 -0.00025 -0.00002 -0.00003 -0.00031 0.00009 -0.00010 0.00008 0.00002 0.00003 -0.00002 -0.00014 -0.00005 0.00011 -0.00005 0.00000 0.00038 0.00035 -0.00043 -0.00022 0.00024 -0.00002 -0.00026 0.00010 0.00038 -0.00015 0.00004 -0.00010 0.00009 0.00024 -0.00002 0.00005 -0.00021 -0.00016 0.00023 0.00013 -0.00024 0.00005 0.00013 -0.00031 -0.00001 0.00000 -0.00002 0.00026 0.00005 -0.00030 -0.00010 0.00014 0.00005 0.00016 0.00008 -0.00035 0.00037 0.00005 0.00029 -0.00069 0.00010 -0.00020 -0.00033 0.00013 0.00013 -0.00007 0.00003 0.00003 0.00006 -0.00005 0.00001 0.00011 -0.00004 -0.00007 0.00007 -0.00007 0.00000 0.00009 0.00028 0.00020 -0.00020 -0.00034 -0.00007 0.00000 -0.00023 0.00023 -0.00011 0.00012 -0.00001 0.00008 0.00009 -0.00017 0.00030 0.00058 0.00043 0.00030 0.00058 0.00043 -0.00027 -0.00056 -0.00048 0.00016 -0.00013 -0.00006 -0.00062 -0.00002 0.00004 -0.00106 -0.00046 -0.00040 -0.00275 -0.00102 -0.00280 -0.00107 0.00098 0.00137 0.00104 0.00143 -0.00005 -0.00034 0.00010 -0.00019 -0.00048 -0.00004 -0.00038 -0.00067 -0.00023 0.00033 0.00001 0.00038 0.00072 0.00041 0.00078 0.00043 0.00012 0.00049 -0.00020 0.00003 -0.00028 0.00014 0.00037 0.00006 -0.00014 0.00009 -0.00021 -0.00009 -0.00030 -0.00003 0.00008 -0.00014 0.00014 -0.00010 -0.00032 -0.00004 -0.00207 -0.00050 -0.00224 -0.00067 -0.00282 -0.00124 -0.00141 -0.00063 -0.00272 -0.00194 0.00198 -0.00001 0.00333 0.00134 0.00107 0.00072 0.00043 0.00008 -0.00105 -0.00100 -0.00020 -0.00016 0.00238 0.00237 0.00261 0.00455 0.00454 0.00479 -0.00043 -0.00024 0.00001 0.00020 0.00025 0.00035 0.00020 0.00030 0.00003 -0.00011 -0.00016 -0.00030 -0.00017 -0.00003 -0.00026 -0.00012 2.80310 2.80301 2.81447 2.66482 2.64601 1.92300 2.91397 2.08738 2.12596 2.91428 2.12539 2.09216 2.92153 2.09230 2.09228 2.92127 2.09252 2.09266 2.09809 2.09130 2.84958 2.09708 2.12032 2.75056 2.64640 2.71935 2.68291 2.84070 2.66747 2.66354 2.06792 2.08248 2.09346 2.09250 2.66659 2.07130 2.69530 2.07116 2.07120 1.94890 1.96616 1.94655 1.91679 2.17494 2.19145 1.93778 1.88733 1.93343 1.92623 1.90502 1.87301 1.93704 1.94131 1.89127 1.90053 1.92244 1.87016 1.93403 1.89556 1.90928 1.91327 1.93211 1.87839 1.93219 1.91088 1.89679 1.93205 1.91110 1.87973 1.92120 1.90751 1.93153 1.90657 1.92909 1.86695 1.98017 1.85767 1.94151 1.91165 1.91313 1.85460 2.19726 2.21542 1.86895 1.87606 2.33030 2.07680 1.89728 2.09554 2.29028 1.86569 2.27981 2.13768 2.07426 2.08726 2.12145 1.92928 1.95462 1.94871 1.87470 1.87727 1.87568 2.04835 2.12545 2.10939 2.11511 2.08953 2.07853 2.11409 2.08422 2.08487 -1.02647 3.14115 1.09320 3.05035 0.93478 -1.11317 1.02936 -1.08949 -3.14085 -3.03679 1.12755 -0.92381 -1.10347 3.07614 1.06320 2.97208 0.86851 -1.14443 0.00219 3.13112 -3.14090 -0.01196 0.00021 -3.13893 -3.13987 0.00417 0.98036 -1.12220 3.11534 3.07291 0.97036 -1.07529 -1.15587 3.02476 0.97911 -0.98553 -3.12032 1.11401 1.15707 -0.97771 -3.02658 -3.08005 1.06835 -0.98051 -0.93850 1.15546 -3.07609 1.15349 -3.03574 -0.98410 -3.06012 -0.96616 1.08548 0.94065 -1.15388 3.07968 3.06302 0.96849 -1.08114 -1.15032 3.03833 0.98870 -0.93013 2.27933 1.14265 -1.93107 -3.11213 0.09733 -3.08111 0.06768 0.00374 -3.13065 3.08046 -0.04658 -0.00363 -3.13066 -0.00243 3.13696 3.13320 -0.01060 -3.13551 0.02750 0.01392 -3.10625 2.99886 -1.19460 0.90980 -0.15867 1.93106 -2.24773 3.13978 -0.00190 0.00097 -3.14072 -0.00825 3.14015 3.11148 -0.02331 0.00509 -3.14057 -3.13641 0.00111 -0.00149 -3.13901 3.13334 -0.00418 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000031 0.009448 0.002092 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.885225e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 13 13 14 14 14 15 15 16 16 17 3 4 8 11 12 30 5 18 19 6 20 21 7 22 23 7 24 25 26 27 9 28 29 10 11 12 13 14 15 16 31 32 33 34 17 35 17 36 37 1.4835 1.4834 1.4895 1.41 1.4001 1.0177 1.542 1.1045 1.1252 1.5422 1.1249 1.107 1.5461 1.1072 1.1072 1.5459 1.1073 1.1074 1.1103 1.1066 1.508 1.1096 1.1221 1.4556 1.4005 1.439 1.4198 1.5034 1.4115 1.4095 1.0943 1.102 1.1078 1.1073 1.4112 1.0961 1.4262 1.096 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 3 3 4 11 11 12 1 1 1 5 5 18 1 1 1 6 6 20 3 3 3 7 7 22 4 4 4 7 7 24 5 5 5 6 6 26 1 1 1 9 9 28 8 8 10 9 9 12 2 2 9 2 2 10 10 10 16 11 11 11 32 32 33 12 12 17 13 13 17 15 15 16 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 4 8 8 12 30 30 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 7 24 25 24 25 25 6 26 27 26 27 27 9 28 29 28 29 29 10 11 11 12 13 13 9 14 14 10 15 15 16 31 31 32 33 34 33 34 34 17 35 35 17 36 36 16 37 37 111.6418 112.6325 111.5539 109.8366 124.6013 125.5621 111.0415 108.1304 110.7556 110.3734 109.1475 107.3213 110.9791 111.2151 108.3627 108.8893 110.1599 107.1615 110.7989 108.5997 109.4073 109.6195 110.6941 107.642 110.7068 109.4854 108.6789 110.6839 109.4951 107.7181 110.0825 109.2843 110.6655 109.2289 110.5238 106.9879 113.4337 106.4337 111.2233 109.569 109.6084 106.2718 125.9128 126.9268 107.0752 107.4941 133.5147 118.9903 108.7024 120.0681 131.223 106.8902 130.6258 122.4839 118.8424 119.5955 121.5504 110.5341 111.9755 111.6413 107.4241 107.5789 107.4722 117.3619 121.7925 120.8456 121.1933 119.7141 119.0915 121.1235 119.4119 119.4642 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 4 4 4 8 8 8 3 3 3 8 8 8 3 3 3 4 4 4 12 12 30 30 11 11 30 30 1 1 1 18 18 18 19 19 19 1 1 1 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 1 1 28 28 29 29 8 8 11 11 8 8 10 10 9 9 13 13 9 9 12 12 2 2 2 9 9 9 2 2 10 10 10 10 31 31 12 12 35 35 13 13 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 11 11 11 11 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 5 18 19 5 18 19 6 20 21 6 20 21 9 28 29 9 28 29 9 14 9 14 10 15 10 15 7 22 23 7 22 23 7 22 23 7 24 25 7 24 25 7 24 25 6 26 27 6 26 27 6 26 27 5 26 27 5 26 27 5 26 27 10 11 10 11 10 11 12 13 12 13 2 14 2 14 2 15 2 15 16 31 16 31 32 33 34 32 33 34 17 35 17 35 17 36 17 36 16 37 16 37 15 37 15 -58.8298 179.9412 62.611 174.7547 53.5256 -63.8046 58.9932 -62.391 -179.9297 -174.004 64.6117 -52.9269 -63.1889 176.2508 60.9147 170.3484 49.7881 -65.548 0.2825 179.4586 -179.7997 -0.6237 -0.0439 -179.926 -179.9607 0.1572 56.1733 -64.2777 178.4903 176.0758 55.6248 -61.6072 -66.205 173.344 56.112 -56.4857 -178.7818 63.8059 66.2539 -56.0421 -173.4545 -176.4985 61.2054 -56.2069 -53.7607 66.2015 -176.231 66.082 -173.9559 -56.3883 -175.3243 -55.3622 62.2054 53.9005 -66.0952 176.4543 175.4938 55.4981 -61.9524 -65.9028 174.1015 56.651 -53.1737 130.6246 65.5976 -110.6041 -178.1507 5.6476 -176.4541 3.9139 0.3703 -179.2617 176.3838 -2.6681 -0.3987 -179.4506 -0.2004 179.6935 179.4945 -0.6116 -179.5917 1.633 0.8095 -177.9657 171.6857 -68.5813 51.9777 -9.3519 110.3811 -129.0599 179.9213 -0.0951 0.055 -179.9614 -0.4871 179.8972 178.2632 -1.3525 0.2898 -179.9356 -179.694 0.0807 -0.0759 -179.8504 179.5421 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.17389999999995 AuxInfo=1/0/N:14,7,16,17,5,6,13,15,3,4,8,11,10,9,12,2,1/E:(5,6)(9,10)/CRV:3.3,4.3,7.3,8.3,12.3,13.3,14.3,15.3/rA:37NNCCCCCCC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s5s6;s1;s8;s9;s2s9;s2s10;s10;s11;s12;s13;s15s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.670589 0.000000 1.500020 4.679643 0.000000 1.502485 6.046026 2.474408 0.000000 2.487953 6.009008 1.537535 2.927599 0.000000 2.487973 7.137514 2.928554 1.537980 2.509274 0.000000 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35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.15955 0.83069 0.83910 0.79844 0.91797 1.13686 0.91198 0.10640 0.33470 0.04918 1.15911 0.83115 0.82307 0.73696 1.00713 0.98095 1.13874 0.19236 0.16225 0.42645 1.17434 0.81419 0.72987 0.63627 0.93743 0.90671 0.78415 0.16713 0.16159 0.05382 1.17435 0.81419 0.73143 0.62423 0.80997 0.90711 0.90707 0.06008 0.16114 0.17036 1.17427 0.81422 0.72385 0.62319 0.86468 0.89384 0.90759 0.07014 0.16373 0.17278 1.17428 0.81421 0.72382 0.62150 0.90067 0.89253 0.87176 0.14259 0.16078 0.09584 1.17428 0.81427 0.72461 0.60430 0.88135 0.91685 0.86568 0.13084 0.20880 0.07850 1.17430 0.81409 0.72697 0.67382 0.85759 0.87273 0.91673 0.06988 0.18680 0.20155 1.17423 0.81387 0.74067 0.38979 0.89713 0.89316 0.84963 -0.09177 -0.10101 0.20596 1.17428 0.81378 0.74873 0.45696 0.88162 0.93193 0.82493 -0.07007 -0.03685 0.16743 1.17436 0.81400 0.75377 0.35087 0.81071 0.92142 0.83688 0.02170 -0.02253 0.19128 1.17432 0.81392 0.75901 0.30248 0.93808 0.81881 0.83821 -0.01206 -0.00449 0.17787 1.17434 0.81396 0.75183 0.54663 0.93547 0.91281 0.78621 0.17267 0.06852 0.23927 1.17413 0.81431 0.72228 0.70081 0.93972 0.88964 0.93079 0.25195 0.17058 0.21383 1.17429 0.81412 0.74585 0.51450 0.91313 0.91687 0.82292 0.17421 0.04752 0.24738 1.17436 0.81412 0.75068 0.51621 0.89434 0.93530 0.79937 -0.01065 0.16320 0.22735 1.17438 0.81415 0.75326 0.51841 0.90631 0.92140 0.79426 0.07732 0.04970 0.21200 0.51205 0.24656 0.51554 0.30544 0.51486 0.31124 0.51555 0.27608 0.51129 0.27927 0.51541 0.29292 0.51560 0.29367 0.51173 0.28395 0.51491 0.29504 0.51654 0.27172 0.51021 0.26868 0.51531 0.30373 0.50347 0.20577 0.51367 0.21463 0.50966 0.24690 0.51007 0.24765 0.51099 0.25571 0.52119 0.24726 0.52073 0.25779 0.52005 0.25945 -0.2563 2.9039 0.9605 3.0694 -91.9260 -93.3498 -103.8257 -5.2888 -5.4905 2.0203 4.4412 3.0174 -7.4586 -5.2888 -5.4905 2.0203 -65.9767 1.7123 -4.7399 -29.2654 14.2941 19.4734 -2.1342 3.1333 0.0191 -6.2882 -3945.3030 -1539.2420 -519.0304 -41.1980 -122.1690 -4.7806 19.8789 -27.8539 -5.0566 -894.8573 -790.0717 -369.9890 9.3805 -18.1832 -16.9261 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.17389999999995 AuxInfo=1/0/N:14,7,16,17,5,6,13,15,3,4,8,11,10,9,12,2,1/E:(5,6)(9,10)/CRV:3.3,4.3,7.3,8.3,12.3,13.3,14.3,15.3/rA:37NNCCCCCCC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s5s6;s1;s8;s9;s2s9;s2s10;s10;s11;s12;s13;s15s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.693873 0.000000 1.483502 4.804354 0.000000 1.483387 6.068580 2.454464 0.000000 2.494232 6.088241 1.541995 2.931969 0.000000 2.493334 7.158160 2.932434 1.542151 2.534087 0.000000 2.943026 7.270755 2.541876 2.540485 1.546061 1.545929 0.000000 1.489519 3.749775 2.473888 2.458163 3.836125 3.825038 4.360841 0.000000 2.505843 2.283890 3.025951 3.810585 4.395432 4.984538 5.311881 1.507988 0.000000 3.170631 2.280768 3.683629 4.518452 4.732099 5.425651 5.776491 2.639618 1.455554 0.000000 3.710520 1.410023 3.888230 4.980726 5.332055 6.198792 6.353399 2.602561 1.400548 2.297244 0.000000 4.476322 1.400117 4.731602 5.874581 5.802773 6.794080 6.998449 3.795922 2.334255 1.439032 2.299638 0.000000 3.374948 3.617341 4.041575 4.535698 4.701058 5.142314 5.629267 3.324043 2.641988 1.419751 3.701278 2.463106 0.000000 4.474209 2.524394 4.492001 5.532982 6.004056 6.842867 6.905463 3.298559 2.645158 3.782339 1.503398 3.716921 5.164969 0.000000 5.602019 2.554659 5.829999 6.983270 6.692655 7.746494 7.939140 5.084636 3.686747 2.498993 3.684517 1.411515 2.885686 5.039284 0.000000 4.738310 4.174920 5.260460 5.875470 5.740161 6.322704 6.741386 4.713486 3.855787 2.435825 4.663948 2.797316 1.409537 6.166977 2.471070 0.000000 5.686894 3.767610 6.034003 6.961614 6.646485 7.521577 7.806915 5.435223 4.259322 2.833229 4.658302 2.411384 2.470493 6.116342 1.411175 1.426233 0.000000 2.107248 3.973219 1.104513 3.396292 2.187135 3.928101 3.503587 2.652943 2.600368 3.087102 3.265918 3.908562 3.623182 4.014920 4.965035 4.717612 5.287936 0.000000 2.156401 5.157165 1.125236 2.752301 2.186810 3.362567 2.833909 2.783774 3.479195 4.436325 4.066433 5.365628 5.005617 4.280795 6.571403 6.260392 6.940144 1.796152 0.000000 2.161808 6.411398 2.757271 1.124870 3.361319 2.183291 2.828644 2.777644 4.218300 5.188988 5.174914 6.448741 5.435999 5.418550 7.666074 6.813896 7.802653 3.751560 2.576179 0.000000 2.112013 6.275566 3.400548 1.107025 3.931548 2.186431 3.503328 2.632396 3.998169 4.615169 5.225378 6.007705 4.519474 5.833949 7.072604 5.833785 6.976165 4.207247 3.748976 1.796025 0.000000 2.766068 6.055369 2.166250 3.350645 1.107169 2.822022 2.183036 4.112957 4.464555 4.451895 5.505529 5.525125 4.136046 6.410769 6.225811 5.006726 5.981477 2.478533 3.094112 4.052117 4.166580 0.000000 3.444446 6.464325 2.176727 3.928101 1.107167 3.502885 2.196796 4.641986 5.041540 5.392069 5.772118 6.282801 5.472766 6.318716 7.132535 6.410663 7.172901 2.529542 2.485206 4.168942 4.973629 1.787361 0.000000 3.444609 8.135293 3.930293 2.177964 3.503047 1.107292 2.196643 4.627942 5.910741 6.418735 7.108367 7.807853 6.117394 7.647945 8.777866 7.292364 8.530730 4.971783 4.172826 2.481918 2.526379 3.844344 4.358499 0.000000 2.762391 7.175637 3.346364 2.167567 2.818709 1.107370 2.181464 4.099713 5.069455 5.213152 6.384175 6.601822 4.651353 7.236301 7.394286 5.692587 6.981487 4.157288 4.049408 3.092507 2.481636 2.655165 3.841801 1.788491 0.000000 3.372491 7.598705 2.830189 2.826746 2.181000 2.180165 1.110258 4.607065 5.658703 6.350556 6.554081 7.520048 6.404152 6.867078 8.571787 7.592604 8.585226 3.843742 2.663860 2.655784 3.840313 3.094898 2.499084 2.498844 3.093433 0.000000 3.939904 8.173924 3.507101 3.505101 2.196030 2.194109 1.106633 5.398238 6.278802 6.592906 7.343055 7.800337 6.281679 7.952044 8.627015 7.262211 8.368547 4.353143 3.849534 3.842505 4.351318 2.508535 2.561953 2.557989 2.506048 1.781924 0.000000 2.094017 4.285761 3.398961 2.579738 4.587502 3.997462 4.873876 1.109558 2.150813 2.989274 3.251852 4.197646 3.428508 3.954504 5.390146 4.784758 5.607982 3.673369 3.746912 2.991955 2.263749 4.757102 5.506012 4.649685 4.159483 5.174212 5.865881 0.000000 2.165157 4.084470 2.767794 2.785647 4.217331 4.229937 4.627910 1.122109 2.160758 3.535017 2.728820 4.473565 4.395963 2.866529 5.845152 5.762505 6.368053 3.032250 2.604650 2.634263 3.063709 4.736917 4.882341 4.903293 4.746645 4.603738 5.723912 1.785485 0.000000 5.655148 1.017663 5.657850 7.023201 6.937652 8.123264 8.164055 4.680965 3.259292 3.266438 2.157194 2.157151 4.548497 2.780083 2.921196 4.936027 4.285316 4.777434 5.915895 7.298211 7.248324 6.932241 7.215169 9.099102 8.169219 8.440361 9.064751 5.218553 4.883999 0.000000 2.841173 4.459312 3.717128 3.762367 4.198186 4.236145 4.893208 3.122200 2.964347 2.178903 4.248200 3.456366 1.094255 5.607243 3.979643 2.190501 3.469158 3.595950 4.725756 4.766734 3.679877 3.612136 5.107169 5.160679 3.655487 5.728400 5.505347 3.093389 4.241332 5.441087 0.000000 4.040381 3.433285 4.060132 4.890288 5.580018 6.230310 6.296945 2.932861 2.818100 4.182667 2.153329 4.448753 5.457084 1.101988 5.834221 6.617499 6.775639 3.835826 3.642818 4.597974 5.241489 6.139360 5.914819 6.944478 6.761393 6.129600 7.375048 3.619515 2.178126 3.831828 5.694474 0.000000 5.278558 2.918287 5.484506 6.239603 7.014633 7.638438 7.839512 3.945198 3.315048 4.352951 2.175752 4.155050 5.727801 1.107800 5.391725 6.662505 6.523278 5.055480 5.275518 6.100986 6.384563 7.395489 7.386635 8.385648 8.015154 7.792376 8.905136 4.357656 3.494062 2.973054 6.209048 1.781209 0.000000 5.127912 2.802909 4.841245 6.247516 6.269315 7.443710 7.291915 4.147963 3.401637 4.383388 2.171228 4.093902 5.774576 1.107310 5.302180 6.670419 6.474738 4.230493 4.550225 6.095309 6.682264 6.705737 6.396714 8.285451 7.862347 7.203031 8.296025 4.931727 3.706780 2.770552 6.289321 1.782578 1.786046 0.000000 6.585140 2.903590 6.713764 7.991813 7.600818 8.782573 8.905163 5.990053 4.527764 3.497301 4.234999 2.196378 3.981777 5.415938 1.096111 3.467040 2.186103 5.779639 7.379761 8.618235 8.103278 7.164819 7.948361 9.822670 8.461071 9.496573 9.594829 6.327227 6.649853 2.883740 5.075694 6.331344 5.664735 5.526995 0.000000 5.279838 5.269890 5.847986 6.251414 6.093615 6.490137 6.971817 5.453493 4.789950 3.431899 5.705850 3.893125 2.172472 7.204370 3.452385 1.096040 2.180717 5.421241 6.910511 7.274438 6.147787 5.230541 6.795735 7.399566 5.706393 7.915536 7.356213 5.426529 6.547457 6.027611 2.525554 7.591663 7.707114 7.727459 4.357879 0.000000 6.722279 4.699772 7.035686 7.967989 7.537115 8.437611 8.704431 6.522941 5.353675 3.929072 5.695725 3.409887 3.454101 7.125991 2.170672 2.184774 1.096033 6.275877 7.966471 8.843710 7.962920 6.792519 8.020949 9.437771 7.821877 9.528172 9.188138 6.663753 7.463684 5.079584 4.365235 7.829885 7.492681 7.428204 2.511462 2.498255 0.000000 0.7308300 0.3029036 0.2432617 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 208 208 208 208 208 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51138 LenC2= 9326 LenP2D= 30545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.44D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 206 206 206 206 207 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -691.822127044419 -691.901589358860 -0.079462314442 -692.094181362064 -0.192592003204 -691.691544058238 0.402637303826 -692.107626809372 -0.416082751133 -692.152325444373 -0.044698635001 -692.152527837349 -0.000202392976 -692.152554760739 -0.000026923390 -692.152559715642 -0.000004954903 -692.152411302309 0.000148413333 -692.152411920157 -0.000000617848 -692.152411736661 0.000000183497 -692.152412004981 -0.000000268320 -692.152412013509 -0.000000008528 -692.152412013860 -0.000000000351 -692.152412013927 -0.000000000067 -692.152412013927 0.000000000000 -692.152412014 17 6.888861010427e+02 -4.005384279439e+03 1.425750626119e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 402653184 MDV= 157066651 LenX= 157066651 LenY= 157022110 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.00840696e-01 1.14249449e+00 3.77909033e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006554476 0.016159358 0.000588144 0.021119155 -0.014967295 -0.011495605 -0.009941913 -0.011828018 -0.003011201 -0.007874641 -0.012700024 -0.004062174 -0.002735680 -0.002072577 0.004285717 0.003408443 -0.001225965 -0.005086498 0.004210752 -0.003793479 0.002599726 0.003118987 -0.009140898 -0.008316774 -0.003144619 -0.000734415 0.001505376 -0.005433377 0.009009869 0.002665948 -0.009308987 -0.006262032 0.004010792 -0.001551286 0.006536699 0.002230384 0.013804925 0.003245492 -0.005565109 0.004437042 0.010833235 -0.000242215 0.000412801 0.016709637 0.002780261 -0.007062199 -0.011868944 0.000471057 -0.000908499 -0.017229258 -0.002738539 0.005136130 0.001999129 -0.002228346 0.003260315 0.006143691 -0.000530056 0.000352597 0.005497211 0.003375590 -0.000590507 0.001132866 0.002227497 -0.000255722 0.001429982 -0.001386330 -0.000104907 0.001271485 0.002200768 0.002028969 0.001335231 -0.001070631 -0.001360539 0.001269319 0.000491663 -0.000051104 0.002970998 0.000077083 0.000930293 -0.001104650 0.000354702 0.003657382 0.000952538 0.003984149 0.003025601 0.001668070 0.001395884 -0.012386918 0.008800228 0.006495637 0.001783774 -0.000829630 -0.000316290 0.000686871 -0.000494081 -0.000630392 -0.002646685 0.003856243 -0.002257293 -0.001959460 0.001588015 0.004415825 -0.008107751 0.000853635 0.003346178 0.001257393 -0.005598598 -0.001488787 -0.003761111 -0.003413065 0.000923855 0.021119155 0.006017108 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -692.157305162952 -692.157393952222 -0.000088789270 -692.157392865547 0.000001086675 -692.157394568037 -0.000001702490 -692.157398848591 -0.000004280554 -692.157399275458 -0.000000426867 -692.157399064059 0.000000211399 -692.157399402871 -0.000000338812 -692.157399406323 -0.000000003452 -692.157399406411 -0.000000000088 -692.157399406452 -0.000000000041 -692.157399406463 -0.000000000011 -692.157399406 12 6.884996705252e+02 -3.984851125053e+03 1.415674972214e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 402653184 MDV= 157066651 LenX= 157066651 LenY= 157022110 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.030917 -13.976338 -9.934260 -9.925580 -9.915226 -9.907447 -9.903295 -9.901628 -9.894401 -9.889050 -9.888896 -9.887682 -9.883701 -9.883223 -9.882770 -9.882490 -9.879750 -0.887446 -0.830358 -0.750034 -0.721933 -0.700659 -0.680716 -0.667498 -0.651403 -0.627795 -0.605104 -0.551716 -0.547928 -0.539019 -0.516428 -0.491481 -0.479502 -0.467127 -0.435217 -0.421105 -0.401445 -0.398595 -0.396659 -0.388351 -0.385895 -0.368739 -0.367773 -0.361267 -0.353936 -0.350555 -0.346585 -0.337146 -0.331685 -0.323080 -0.311813 -0.296316 -0.291256 -0.282085 -0.278205 -0.271695 -0.263413 -0.260704 -0.229808 -0.186210 -0.167806 -0.154008 -0.030914 0.000798 0.030865 0.057569 0.079294 0.094224 0.104639 0.112233 0.113862 0.120448 0.122112 0.126053 0.130772 0.135883 0.140695 0.144037 0.146714 0.153855 0.157648 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1.607173 22.341785 22.504323 22.514063 22.581216 22.596719 22.599659 22.610649 22.631258 22.660095 22.679705 22.684057 22.693719 22.703840 22.777756 22.818938 31.519427 31.565683 22.044995 22.048861 15.956224 15.953856 15.957474 15.958327 15.955911 15.958167 15.955376 15.956548 15.952647 15.953509 15.954623 15.956365 15.958754 15.957531 15.957734 1.808401 1.693609 1.539050 1.495125 1.530144 1.489251 1.435852 1.646919 1.589120 1.516710 1.421644 1.465905 1.562543 1.558611 1.462192 1.176069 1.310025 1.228599 1.164510 1.210438 1.271531 1.164719 1.000843 1.090714 1.250995 1.138579 1.251183 1.225145 1.235757 1.134816 1.313310 1.248440 1.331256 1.348990 1.451382 1.130218 1.408278 1.137342 1.125340 1.367364 1.390974 1.177694 1.306675 1.349316 1.657361 1.444698 1.542814 1.612410 1.236674 1.105402 1.232296 1.106466 1.238425 1.043771 1.160213 1.172142 1.081801 1.198043 1.379680 1.359804 1.206001 1.110424 1.164731 1.125843 1.201888 1.384180 1.349426 1.151436 1.384536 1.300364 1.322235 1.343994 1.209434 1.390234 1.374698 1.383851 1.394612 1.262538 1.523537 1.294515 1.504358 1.406598 1.280770 1.395590 1.441892 1.336080 1.350405 1.351487 1.442967 1.795557 1.457885 1.868064 1.883530 1.563966 1.450553 1.662990 1.610627 1.787579 1.616059 1.900648 1.763902 2.130239 1.438443 1.557117 1.752514 1.819108 2.004429 2.208081 2.105935 2.178161 2.241595 2.367060 2.149712 1.707927 2.126547 2.257696 2.108771 2.190107 2.253869 1.832147 2.016789 2.149240 2.112770 2.172059 2.171075 1.986991 1.813240 3.093651 2.367273 2.376186 2.619356 2.754290 2.054921 2.542355 2.505648 2.547264 2.570277 2.887704 2.629298 2.814871 2.800026 2.864526 2.852642 2.894262 2.961579 2.962440 2.730669 2.860278 2.891522 2.940891 2.891395 2.891948 2.714287 2.795586 2.640147 2.773689 2.626880 2.704734 2.671860 2.674994 2.726098 2.817978 2.726534 2.761615 2.659388 2.704839 2.920751 2.816090 2.695218 2.744345 2.782093 2.950256 3.318622 3.167687 3.224871 3.968079 57.408205 57.411468 57.413115 57.411776 57.405455 57.411570 57.396261 57.395812 57.397256 57.378251 57.388408 57.392766 57.397830 57.390889 57.384162 80.072424 80.073341 6.884996705252D+02 PT1820.500S Mon Mar 5 22:10:22 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.084865 -0.458160 -0.365498 -0.359938 -0.408295 -0.397983 -0.399490 -0.494467 0.228336 0.107257 0.147548 0.193834 -0.401694 -0.808050 -0.370785 -0.264266 -0.221181 0.241386 0.179025 0.173901 0.208368 0.209435 0.191672 0.190729 0.204315 0.190051 0.211739 0.221109 0.180959 0.290766 0.271698 0.243439 0.242278 0.233296 0.231555 0.221481 0.220494 0.00000 -9.90745 -9.90329 -9.90163 -9.89440 -9.88905 -9.88890 -9.88768 -9.88370 -9.88322 -9.88277 -9.88249 -9.87975 -0.88745 -0.83036 -0.75003 -0.72193 -0.70066 -0.68072 -0.66750 -0.65140 -0.62780 -0.60510 -0.55172 -0.54793 -0.53902 -0.51643 -0.49148 -0.47950 -0.46713 -0.43522 -0.42111 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168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.03092 -13.97634 -9.93426 -9.92558 -9.91523 -9.90745 -9.90329 -9.90163 -9.89440 -9.88905 -9.88890 -9.88768 -9.88370 -9.88322 -9.88277 -9.88249 -9.87975 -0.88745 -0.83036 -0.75003 -0.72193 -0.70066 -0.68072 -0.66750 -0.65140 -0.62780 -0.60510 -0.55172 -0.54793 -0.53902 -0.51643 -0.49148 -0.47950 -0.46713 -0.43522 -0.42111 -0.40144 -0.39860 -0.39666 -0.38835 -0.38590 -0.36874 -0.36777 -0.36127 -0.35394 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5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 N 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0.82324 0.73985 1.00240 0.98381 1.13781 0.19149 0.16094 0.42755 1.17434 0.81420 0.73036 0.63276 0.93720 0.89790 0.79352 0.16414 0.15734 0.05721 1.17435 0.81420 0.73120 0.62496 0.82042 0.90540 0.89933 0.06862 0.15643 0.16047 1.17429 0.81423 0.72405 0.62506 0.86517 0.89369 0.90038 0.07674 0.16088 0.16429 1.17429 0.81422 0.72383 0.62469 0.89945 0.89012 0.86864 0.13899 0.16068 0.09739 1.17431 0.81428 0.72416 0.61279 0.87760 0.91546 0.85913 0.13728 0.20640 0.07731 1.17431 0.81410 0.72689 0.67980 0.85098 0.87608 0.91708 0.06859 0.19287 0.19130 1.17426 0.81390 0.73925 0.41352 0.89114 0.88456 0.84722 -0.09168 -0.11779 0.21015 1.17431 0.81380 0.74824 0.47776 0.87901 0.92500 0.82049 -0.08240 -0.04371 0.17255 1.17438 0.81402 0.75306 0.37369 0.81051 0.91173 0.83492 0.01921 -0.02490 0.19706 1.17432 0.81394 0.75928 0.30058 0.93957 0.81974 0.83679 -0.02776 -0.00492 0.18134 1.17438 0.81399 0.75103 0.56389 0.93065 0.90226 0.78013 0.17449 0.07250 0.24373 1.17416 0.81433 0.72141 0.70962 0.93891 0.87760 0.92539 0.25340 0.17068 0.21236 1.17432 0.81416 0.74428 0.53185 0.90804 0.90652 0.81813 0.16824 0.04920 0.25038 1.17439 0.81416 0.75063 0.52677 0.88949 0.92521 0.79400 -0.00923 0.15725 0.23501 1.17441 0.81418 0.75298 0.53056 0.90383 0.90950 0.78818 0.07426 0.05714 0.21750 0.51561 0.24722 0.51009 0.32827 0.51016 0.32815 0.51727 0.27438 0.51172 0.27939 0.51405 0.29656 0.51410 0.29712 0.51216 0.28458 0.51318 0.30037 0.51572 0.27228 0.51346 0.26767 0.51269 0.31084 0.49525 0.20829 0.51323 0.22593 0.50915 0.24660 0.50729 0.25298 0.50803 0.26123 0.51557 0.26050 0.51666 0.26700 0.51659 0.26643 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.072346 -0.457347 -0.358953 -0.355388 -0.398769 -0.392296 -0.398718 -0.491982 0.235451 0.114943 0.136330 0.207121 -0.407057 -0.797870 -0.365112 -0.257686 -0.222549 0.237172 0.161647 0.161691 0.208347 0.208889 0.189383 0.188778 0.203265 0.186451 0.212003 0.218873 0.176468 0.296459 0.260836 0.244248 0.239732 0.230732 0.223933 0.216344 0.216977 0.00000 -1.33739955e-01 1.11877479e+00 3.51735822e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3399 2.8436 0.8940 3.0002 -91.7933 -93.6282 -103.9831 -5.7515 -5.7728 2.5944 4.6749 2.8400 -7.5149 -5.7515 -5.7728 2.5944 -67.7276 2.7497 -2.7593 -29.9040 14.0112 19.9127 0.0306 3.5590 -0.2333 -6.7872 -4073.7419 -1550.1966 -535.6902 -54.4234 -152.5387 -17.2039 -10.8936 -60.5407 -39.9718 -918.4794 -820.3378 -375.5538 0.9751 -25.7825 -23.4665 0 -692.1573994 5.078E-9 6.524E-5 3.4756794,2.1114788,-5.5871581,-4.2760808,-4.2919574,1.9288416 C01 [X(C15H20N2)] -0.13374 1.1187748 0.3517358 @ -0.000000903 -0.000044064 0.000147907 -0.000041984 -0.000030031 0.000059912 -0.000009412 0.000094448 0.000048852 0.000069511 0.000049896 -0.000014287 0.000073180 0.000009170 -0.000122451 -0.000005672 0.000027170 0.000049758 -0.000081912 -0.000006568 -0.000025291 0.000032734 0.000002841 0.000089572 0.000095718 0.000042173 0.000293393 -0.000085406 0.000052985 -0.000187713 0.000043805 0.000071879 -0.000304915 0.000111741 0.000046466 0.000046945 -0.000036154 -0.000034543 -0.000038089 -0.000065309 -0.000150084 -0.000050110 -0.000019943 -0.000099699 0.000006716 0.000100176 -0.000036199 -0.000038982 -0.000092706 0.000097238 0.000026335 0.000004456 -0.000004107 -0.000000837 -0.000029964 -0.000084582 -0.000044651 -0.000043997 -0.000034673 -0.000010021 0.000005396 -0.000017679 -0.000022662 -0.000015775 -0.000008936 0.000018795 -0.000011852 -0.000005028 0.000037471 0.000004039 -0.000016807 -0.000033591 -0.000000289 -0.000015313 -0.000024308 0.000042844 0.000006427 0.000013727 0.000020376 0.000000007 0.000016745 -0.000055811 -0.000015810 -0.000039112 -0.000016103 -0.000013464 -0.000008003 -0.000023613 0.000001634 0.000074419 0.000038466 0.000013936 -0.000018722 0.000018619 0.000023089 -0.000028119 -0.000031227 0.000060476 0.000009952 0.000041727 0.000009642 0.000032118 -0.000026424 0.000046527 0.000011577 -0.000005012 -0.000011292 0.000024358 -0.000003321 -0.000027123 0.000003315 208.17389999999995 AuxInfo=1/0/N:14,7,16,17,5,6,13,15,3,4,8,11,10,9,12,2,1/E:(5,6)(9,10)/CRV:3.3,4.3,7.3,8.3,12.3,13.3,14.3,15.3/rA:37NNCCCCCCC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s5s6;s1;s8;s9;s2s9;s2s10;s10;s11;s12;s13;s15s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000264842 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C15H20N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.17389999999995 0 1 AuxInfo=1/0/N:14,7,16,17,5,6,13,15,3,4,8,11,10,9,12,2,1/E:(5,6)(9,10)/CRV:3.3,4.3,7.3,8.3,12.3,13.3,14.3,15.3/rA:37NNCCCCCCC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s5s6;s1;s8;s9;s2s9;s2s10;s10;s11;s12;s13;s15s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7445.inp" -scrdir="/scratch/" chk=000264842-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000264842 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000360 0.000077 0.138298 0.028492 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.888107e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1188.5190964500 210 488 210 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.17389999999995 AuxInfo=1/0/N:14,7,16,17,5,6,13,15,3,4,8,11,10,9,12,2,1/E:(5,6)(9,10)/CRV:3.3,4.3,7.3,8.3,12.3,13.3,14.3,15.3/rA:37NNCCCCCCC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s5s6;s1;s8;s9;s2s9;s2s10;s10;s11;s12;s13;s15s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.693873 0.000000 1.483502 4.804354 0.000000 1.483387 6.068580 2.454464 0.000000 2.494232 6.088241 1.541995 2.931969 0.000000 2.493334 7.158159 2.932433 1.542151 2.534087 0.000000 2.943026 7.270754 2.541875 2.540484 1.546062 1.545928 0.000000 1.489519 3.749775 2.473888 2.458163 3.836126 3.825037 4.360841 0.000000 2.505844 2.283890 3.025952 3.810585 4.395433 4.984538 5.311882 1.507988 0.000000 3.170631 2.280768 3.683629 4.518452 4.732099 5.425650 5.776491 2.639617 1.455554 0.000000 3.710520 1.410023 3.888231 4.980726 5.332055 6.198792 6.353399 2.602562 1.400548 2.297244 0.000000 4.476322 1.400117 4.731603 5.874581 5.802773 6.794080 6.998448 3.795922 2.334255 1.439032 2.299638 0.000000 3.374949 3.617342 4.041575 4.535698 4.701058 5.142314 5.629267 3.324043 2.641988 1.419750 3.701278 2.463106 0.000000 4.474209 2.524393 4.492001 5.532982 6.004056 6.842866 6.905462 3.298559 2.645158 3.782339 1.503398 3.716921 5.164969 0.000000 5.602019 2.554658 5.829999 6.983270 6.692655 7.746493 7.939139 5.084635 3.686746 2.498993 3.684516 1.411514 2.885685 5.039284 0.000000 4.738310 4.174920 5.260460 5.875470 5.740161 6.322704 6.741385 4.713485 3.855787 2.435825 4.663948 2.797316 1.409536 6.166977 2.471070 0.000000 5.686895 3.767610 6.034003 6.961614 6.646485 7.521577 7.806915 5.435223 4.259322 2.833229 4.658302 2.411384 2.470493 6.116341 1.411175 1.426234 0.000000 2.107249 3.973219 1.104513 3.396292 2.187135 3.928100 3.503587 2.652944 2.600369 3.087102 3.265919 3.908562 3.623183 4.014920 4.965035 4.717612 5.287936 0.000000 2.156401 5.157165 1.125236 2.752301 2.186811 3.362566 2.833909 2.783774 3.479196 4.436325 4.066433 5.365629 5.005617 4.280794 6.571403 6.260392 6.940144 1.796152 0.000000 2.161808 6.411398 2.757271 1.124869 3.361320 2.183291 2.828644 2.777645 4.218301 5.188988 5.174914 6.448741 5.435999 5.418550 7.666073 6.813896 7.802653 3.751560 2.576179 0.000000 2.112013 6.275566 3.400548 1.107025 3.931549 2.186430 3.503328 2.632396 3.998169 4.615169 5.225378 6.007705 4.519474 5.833948 7.072604 5.833785 6.976166 4.207247 3.748976 1.796024 0.000000 2.766068 6.055369 2.166250 3.350645 1.107168 2.822021 2.183036 4.112956 4.464555 4.451894 5.505529 5.525125 4.136046 6.410769 6.225811 5.006726 5.981477 2.478533 3.094113 4.052117 4.166580 0.000000 3.444447 6.464325 2.176726 3.928101 1.107167 3.502884 2.196796 4.641986 5.041541 5.392069 5.772118 6.282801 5.472766 6.318716 7.132535 6.410663 7.172901 2.529542 2.485206 4.168942 4.973629 1.787361 0.000000 3.444608 8.135293 3.930292 2.177964 3.503047 1.107292 2.196643 4.627941 5.910741 6.418734 7.108367 7.807852 6.117394 7.647944 8.777865 7.292364 8.530730 4.971782 4.172825 2.481918 2.526378 3.844343 4.358498 0.000000 2.762391 7.175637 3.346364 2.167567 2.818710 1.107371 2.181464 4.099713 5.069456 5.213152 6.384175 6.601822 4.651354 7.236301 7.394286 5.692587 6.981488 4.157289 4.049408 3.092507 2.481636 2.655165 3.841801 1.788491 0.000000 3.372491 7.598704 2.830189 2.826746 2.181000 2.180165 1.110257 4.607065 5.658703 6.350555 6.554081 7.520047 6.404152 6.867078 8.571787 7.592604 8.585226 3.843741 2.663860 2.655785 3.840313 3.094898 2.499084 2.498844 3.093433 0.000000 3.939903 8.173924 3.507100 3.505100 2.196030 2.194109 1.106633 5.398237 6.278803 6.592905 7.343054 7.800337 6.281678 7.952043 8.627014 7.262210 8.368547 4.353143 3.849534 3.842505 4.351317 2.508535 2.561953 2.557988 2.506047 1.781924 0.000000 2.094017 4.285762 3.398961 2.579737 4.587503 3.997462 4.873876 1.109558 2.150813 2.989274 3.251853 4.197647 3.428508 3.954504 5.390146 4.784758 5.607982 3.673369 3.746911 2.991954 2.263748 4.757102 5.506012 4.649684 4.159482 5.174212 5.865880 0.000000 2.165157 4.084470 2.767794 2.785646 4.217331 4.229936 4.627910 1.122109 2.160758 3.535016 2.728820 4.473565 4.395963 2.866529 5.845151 5.762505 6.368052 3.032250 2.604649 2.634263 3.063709 4.736916 4.882341 4.903292 4.746645 4.603739 5.723911 1.785485 0.000000 5.655148 1.017663 5.657851 7.023201 6.937652 8.123264 8.164055 4.680966 3.259292 3.266438 2.157194 2.157152 4.548497 2.780083 2.921196 4.936027 4.285316 4.777434 5.915895 7.298212 7.248324 6.932241 7.215170 9.099102 8.169220 8.440361 9.064751 5.218553 4.883999 0.000000 2.841173 4.459312 3.717128 3.762367 4.198185 4.236145 4.893207 3.122199 2.964347 2.178902 4.248200 3.456366 1.094255 5.607243 3.979643 2.190501 3.469159 3.595950 4.725755 4.766734 3.679877 3.612136 5.107169 5.160679 3.655487 5.728399 5.505346 3.093389 4.241331 5.441087 0.000000 4.040382 3.433285 4.060133 4.890288 5.580019 6.230310 6.296945 2.932861 2.818101 4.182668 2.153330 4.448753 5.457084 1.101987 5.834221 6.617499 6.775639 3.835827 3.642818 4.597974 5.241489 6.139360 5.914820 6.944478 6.761393 6.129600 7.375049 3.619515 2.178126 3.831829 5.694474 0.000000 5.278558 2.918286 5.484506 6.239602 7.014633 7.638438 7.839512 3.945198 3.315048 4.352951 2.175752 4.155050 5.727800 1.107800 5.391724 6.662504 6.523277 5.055480 5.275518 6.100986 6.384563 7.395488 7.386635 8.385648 8.015154 7.792376 8.905135 4.357656 3.494062 2.973054 6.209047 1.781209 0.000000 5.127912 2.802909 4.841245 6.247515 6.269315 7.443709 7.291915 4.147963 3.401636 4.383388 2.171228 4.093902 5.774575 1.107310 5.302179 6.670419 6.474737 4.230493 4.550225 6.095309 6.682264 6.705737 6.396715 8.285450 7.862347 7.203031 8.296025 4.931727 3.706780 2.770553 6.289321 1.782578 1.786045 0.000000 6.585140 2.903590 6.713764 7.991813 7.600818 8.782572 8.905163 5.990053 4.527764 3.497301 4.234999 2.196378 3.981777 5.415938 1.096111 3.467040 2.186102 5.779639 7.379761 8.618236 8.103278 7.164819 7.948361 9.822669 8.461071 9.496573 9.594829 6.327227 6.649853 2.883740 5.075694 6.331344 5.664734 5.526995 0.000000 5.279839 5.269891 5.847986 6.251414 6.093615 6.490137 6.971817 5.453493 4.789950 3.431899 5.705850 3.893125 2.172473 7.204371 3.452386 1.096041 2.180718 5.421242 6.910512 7.274439 6.147787 5.230541 6.795735 7.399566 5.706393 7.915536 7.356213 5.426529 6.547457 6.027612 2.525554 7.591664 7.707114 7.727460 4.357879 0.000000 6.722280 4.699772 7.035687 7.967989 7.537115 8.437611 8.704432 6.522941 5.353675 3.929072 5.695724 3.409887 3.454101 7.125991 2.170673 2.184775 1.096033 6.275877 7.966471 8.843711 7.962920 6.792519 8.020949 9.437771 7.821877 9.528172 9.188138 6.663754 7.463684 5.079583 4.365236 7.829885 7.492681 7.428204 2.511462 2.498256 0.000000 C15H20N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.17389999999995 AuxInfo=1/0/N:14,7,16,17,5,6,13,15,3,4,8,11,10,9,12,2,1/E:(5,6)(9,10)/CRV:3.3,4.3,7.3,8.3,12.3,13.3,14.3,15.3/rA:37NNCCCCCCC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s5s6;s1;s8;s9;s2s9;s2s10;s10;s11;s12;s13;s15s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7308300 0.3029036 0.2432617 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51138 LenC2= 9326 LenP2D= 30545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.44D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 206 206 206 206 207 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -691.839714361838 -691.912627001733 -0.072912639895 -692.099020146126 -0.186393144393 -691.687375840095 0.411644306031 -692.111417221521 -0.424041381426 -692.157275019977 -0.045857798456 -692.157479999440 -0.000204979463 -692.157510798533 -0.000030799092 -692.157516757011 -0.000005958479 -692.157401348164 0.000115408847 -692.157401659119 -0.000000310955 -692.157401599754 0.000000059365 -692.157401781695 -0.000000181941 -692.157401792354 -0.000000010659 -692.157401792685 -0.000000000331 -692.157401792755 -0.000000000070 -692.157401792792 -0.000000000037 -692.157401793 17 6.884996173559e+02 -3.984851020601e+03 1.415674905003e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283746. IVT= 153796 IEndB= 153796 NGot= 402653184 MDV= 157066299 LenX= 157066299 LenY= 157021758 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250140768. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 9.18D-15 1.00D-09 XBig12= 4.22D+02 1.13D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 9.18D-15 1.00D-09 XBig12= 8.89D+01 1.70D+00. 111 vectors produced by pass 2 Test12= 9.18D-15 1.00D-09 XBig12= 5.46D-01 7.54D-02. 111 vectors produced by pass 3 Test12= 9.18D-15 1.00D-09 XBig12= 1.13D-04 1.05D-03. 57 vectors produced by pass 4 Test12= 9.18D-15 1.00D-09 XBig12= 1.53D-08 1.34D-05. 3 vectors produced by pass 5 Test12= 9.18D-15 1.00D-09 XBig12= 9.30D-13 7.15D-08. 2 vectors produced by pass 6 Test12= 9.18D-15 1.00D-09 XBig12= 6.63D-16 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 506 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.103 7.724 202.252 -17.355 5.116 120.106 323.052 9.967 400.084 -51.198 23.844 202.792 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2610.100S Mon Mar 5 22:21:36 2018 -14.03092 -13.97634 -9.93426 -9.92558 -9.91523 -9.90745 -9.90330 -9.90163 -9.89440 -9.88905 -9.88890 -9.88768 -9.88370 -9.88322 -9.88277 -9.88249 -9.87975 -0.88745 -0.83036 -0.75004 -0.72193 -0.70066 -0.68072 -0.66750 -0.65140 -0.62780 -0.60510 -0.55172 -0.54793 -0.53902 -0.51643 -0.49148 -0.47950 -0.46713 -0.43522 -0.42111 -0.40145 -0.39860 -0.39666 -0.38835 -0.38589 -0.36874 -0.36777 -0.36127 -0.35394 -0.35056 -0.34659 -0.33715 -0.33168 -0.32308 -0.31181 -0.29632 -0.29126 -0.28208 -0.27821 -0.27170 -0.26341 -0.26070 -0.22981 -0.18621 -0.16780 -0.15401 -0.03091 0.00080 0.03086 0.05757 0.07930 0.09422 0.10464 0.11224 0.11387 0.12045 0.12211 0.12605 0.13077 0.13588 0.14069 0.14404 0.14672 0.15385 0.15765 0.16457 0.17239 0.17799 0.18022 0.18341 0.19272 0.19719 0.19758 0.20877 0.21011 0.21314 0.22030 0.22155 0.23581 0.23945 0.24604 0.24802 0.25071 0.25800 0.26666 0.27626 0.28233 0.28902 0.29773 0.30769 0.31162 0.31808 0.32625 0.33034 0.34462 0.34968 0.35300 0.35869 0.36595 0.36932 0.37805 0.38210 0.38410 0.39375 0.40527 0.40800 0.40937 0.42383 0.42558 0.43049 0.44487 0.44831 0.45480 0.46217 0.47318 0.47608 0.49078 0.49691 0.51020 0.52274 0.53504 0.55243 0.56405 0.57369 0.59739 0.60066 0.61460 0.61960 0.63021 0.65736 0.66352 0.70173 0.71893 0.76774 0.80231 0.81935 0.83063 0.84294 0.85160 0.86229 0.87674 0.91273 0.93668 0.94057 0.95578 0.96507 0.97694 0.99800 1.00088 1.01068 1.02051 1.02673 1.03833 1.06075 1.07498 1.08545 1.10801 1.11650 1.14030 1.14762 1.15533 1.17336 1.18690 1.19778 1.20752 1.22548 1.23635 1.24609 1.27666 1.30775 1.33544 1.36930 1.42968 1.46957 1.47070 1.49680 1.60719 22.34178 22.50432 22.51406 22.58121 22.59672 22.59966 22.61065 22.63126 22.66009 22.67970 22.68405 22.69372 22.70384 22.77775 22.81893 31.51942 31.56568 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.072485 -0.457189 -0.358765 -0.355258 -0.398696 -0.392256 -0.398780 -0.492023 0.235624 0.114979 0.136048 0.206836 -0.406947 -0.797790 -0.365096 -0.257699 -0.222489 0.237111 0.161633 0.161659 0.208324 0.208877 0.189365 0.188764 0.203239 0.186459 0.212001 0.218872 0.176473 0.296447 0.260823 0.244232 0.239730 0.230733 0.223940 0.216351 0.216953 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N N C C C C C C C C C C C C C C C -0.072485 -0.160742 0.039980 0.014725 -0.000455 -0.000253 -0.000320 -0.096678 0.235624 0.114979 0.136048 0.206836 -0.146124 -0.083094 -0.141156 -0.041347 -0.005537 0.00000 -1.38067078e-01 1.14010211e+00 2.72905037e-01 1.98102541e+02 7.72375413e+00 2.02252383e+02 -1.73547370e+01 5.11569975e+00 1.20105923e+02 -9.6610 -5.7362 -0.0003 0.0005 0.0005 7.8650 23.1146 50.0835 56.0905 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.8651 49.9797 55.9175 87.5787 125.2899 128.7204 158.4348 221.3098 238.7823 250.8479 286.0698 296.4373 311.1142 337.2147 382.3488 431.4334 444.2122 447.6869 482.8597 493.3057 507.9594 563.6273 576.7409 586.5106 643.1845 651.9412 734.1119 749.0529 754.2035 765.5413 803.9648 847.9163 851.6181 854.6819 856.6940 886.7387 930.8436 934.6282 958.9247 970.3167 971.5153 988.8991 1007.4203 1026.6653 1041.1430 1045.3511 1079.2956 1093.3365 1107.2888 1122.7905 1143.8987 1149.9059 1152.6945 1167.7273 1198.6588 1231.7911 1243.3959 1254.8743 1262.7732 1274.4309 1289.4818 1304.1859 1328.6541 1335.8236 1340.4622 1342.1434 1348.6544 1362.4153 1385.0063 1399.7440 1413.8361 1427.4784 1449.8429 1455.7572 1459.2522 1464.9114 1466.6908 1467.5947 1468.8679 1472.7425 1479.0997 1482.4973 1580.6927 1599.0386 1633.2856 2798.0393 2808.0973 2831.5837 2964.6623 2965.7183 2974.0431 2983.1163 2985.9747 3014.1461 3031.0895 3034.6885 3040.4893 3044.4240 3053.6311 3093.4182 3120.2707 3131.9501 3150.5336 3164.9172 3604.0528 3.4398 3.1915 3.3371 1.1564 2.8780 3.1017 4.1625 2.4545 2.5484 2.2317 4.2004 1.9562 3.3764 4.4049 1.7178 2.9473 3.1534 2.9372 5.1783 1.1948 2.4916 2.3162 3.5085 4.1331 3.8985 5.1574 4.0710 1.4461 3.6405 3.4266 1.4843 2.4082 2.6623 1.6979 1.5790 3.0598 1.8376 1.8618 1.2995 1.5570 1.3130 2.6077 2.1144 2.0995 1.4839 2.1509 1.4659 2.2138 1.9272 2.4594 2.1482 1.6006 1.5476 1.2516 1.3862 1.4077 2.4227 1.3290 1.2128 1.3408 1.4347 3.4819 1.3005 1.5454 1.5675 1.5167 1.4957 1.4396 1.5414 1.4027 3.0539 2.6964 1.0923 1.0909 1.0876 3.4160 1.1129 1.1378 1.0954 1.1884 1.1180 2.4596 6.6560 6.5012 6.7648 1.0717 1.0706 1.0694 1.0623 1.0395 1.0855 1.0619 1.0614 1.0864 1.0955 1.0978 1.0880 1.1029 1.1034 1.0951 1.0851 1.0900 1.0953 1.0988 1.0803 0.0011 0.0047 0.0061 0.0052 0.0266 0.0303 0.0616 0.0708 0.0856 0.0827 0.2025 0.1013 0.1925 0.2951 0.1480 0.3232 0.3666 0.3468 0.7113 0.1713 0.3788 0.4335 0.6876 0.8377 0.9502 1.2915 1.2926 0.4780 1.2201 1.1832 0.5653 1.0201 1.1376 0.7307 0.6828 1.4175 0.9381 0.9582 0.7041 0.8637 0.7301 1.5025 1.2643 1.3039 0.9477 1.3848 1.0061 1.5592 1.3922 1.8267 1.6562 1.2470 1.2115 1.0055 1.1735 1.2584 2.2069 1.2330 1.1394 1.2830 1.4055 3.4893 1.3527 1.6248 1.6594 1.6097 1.6028 1.5744 1.7421 1.6192 3.5966 3.2372 1.3528 1.3621 1.3645 4.3191 1.4106 1.4439 1.3925 1.5186 1.4410 3.1849 9.7984 9.7940 10.6323 4.9434 4.9738 5.0516 5.5012 5.3868 5.6568 5.5676 5.5757 5.8153 5.9302 5.9567 5.9258 6.0228 6.0622 6.1743 6.2246 6.2997 6.4053 6.4847 8.2673 0.1108 0.1299 0.8773 0.0447 1.5907 2.4194 2.0850 0.0898 0.6464 0.8399 1.1148 4.8714 0.1911 2.9474 2.7762 6.1835 2.6546 0.5936 0.0500 83.0749 1.0143 1.0991 7.7710 9.7552 7.8755 0.9852 10.3644 87.8989 7.8403 8.0587 0.0422 1.0854 2.7652 0.2678 6.2027 0.9352 6.5089 0.1153 2.9046 1.5881 0.9164 34.6228 10.0913 13.5016 3.1013 9.1757 9.9060 33.3809 7.1724 3.4726 11.2772 14.0066 10.9969 1.7505 1.4112 7.0005 15.0412 4.1631 2.7455 16.4761 5.1812 30.6178 5.9775 0.7117 9.4846 25.4273 2.2653 1.6563 0.5771 2.7418 30.5552 34.4453 7.2544 3.4788 14.0252 28.2990 5.2099 17.8147 4.3438 8.6476 11.7206 2.0673 7.7858 11.5449 6.3081 45.2119 87.7321 208.8296 39.7174 69.5158 27.9301 28.8952 30.2298 66.8129 71.3568 19.8260 27.6782 16.2147 94.9097 15.0915 0.3797 19.6783 31.9486 22.0511 45.0955 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 -0.03 0.00 0.05 -0.02 0.07 0.03 0.11 -0.03 -0.01 -0.08 -0.02 0.07 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